(5Z)-5-(1H-indol-3-ylmethylidene)imidazolidine-2,4-dione

• ChemBase ID: 189035
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: N1C(=O)N/C(=C\c2c[nH]c3c2cccc3)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/c2c[nH]c3c2cccc3)/N1
• InChI: InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/b10-5-
• InChIKey: WJZHVBZSCOLDKV-YHYXMXQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-(1H-indol-3-ylmethylidene)imidazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-5-(1H-indol-3-ylmethylidene)imidazolidine-2,4-dione
• Synonyms: (5Z)-5-(1H-indol-3-ylmethylene)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD01445830
• PubChem SID: 164244945
• PubChem CID: 5538801

CALCULATED PROPERTIES

• Acid pKa: 8.229131
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7754644
• LogD (pH = 7.4): 0.71697783
• Log P: 0.7762647
• Molar Refractivity: 62.814 cm^3
• Polarizability: 24.411488 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%
• Classification: Genuine Natural Compounds